7-methoxy-2-methyl-1-(2-pyrrolidin-1-ylethyl)-N-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-3-carboxamide

C27H39N3O2 — CID 163684338

IUPAC7-methoxy-2-methyl-1-(2-pyrrolidin-1-ylethyl)-N-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NC3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCCC3)c12
InChIInChI=1S/C27H39N3O2/c1-18-22(24(31)28-25-26(2,3)19-11-12-27(25,4)17-19)20-9-8-10-21(32-5)23(20)30(18)16-15-29-13-6-7-14-29/h8-10,19,25H,6-7,11-17H2,1-5H3,(H,28,31)/t19-,25?,27+/m1/s1
InChIKeyJNOBXWYKDSWKHL-PDPYFOFASA-N
MW437.63 g/mol
LogP5.00
Rot. Bonds6

About 7-methoxy-2-methyl-1-(2-pyrrolidin-1-ylethyl)-N-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-3-carboxamide

7-methoxy-2-methyl-1-(2-pyrrolidin-1-ylethyl)-N-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-3-carboxamide (PubChem CID 163684338) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 7-methoxy-2-methyl-1-(2-pyrrolidin-1-ylethyl)-N-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-3-carboxamide.

Molecular Properties

Compound Name7-methoxy-2-methyl-1-(2-pyrrolidin-1-ylethyl)-N-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-3-carboxamide
PubChem CID163684338
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name7-methoxy-2-methyl-1-(2-pyrrolidin-1-ylethyl)-N-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NC3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCCC3)c12
InChIInChI=1S/C27H39N3O2/c1-18-22(24(31)28-25-26(2,3)19-11-12-27(25,4)17-19)20-9-8-10-21(32-5)23(20)30(18)16-15-29-13-6-7-14-29/h8-10,19,25H,6-7,11-17H2,1-5H3,(H,28,31)/t19-,25?,27+/m1/s1
InChIKeyJNOBXWYKDSWKHL-PDPYFOFASA-N
XLogP5.00
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-methyl-1-(2-pyrrolidin-1-ylethyl)-N-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-3-carboxamide?
The IUPAC name of 7-methoxy-2-methyl-1-(2-pyrrolidin-1-ylethyl)-N-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-3-carboxamide (CID 163684338) is 7-methoxy-2-methyl-1-(2-pyrrolidin-1-ylethyl)-N-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-3-carboxamide.
What is the SMILES notation for 7-methoxy-2-methyl-1-(2-pyrrolidin-1-ylethyl)-N-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-3-carboxamide?
The canonical SMILES for 7-methoxy-2-methyl-1-(2-pyrrolidin-1-ylethyl)-N-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-3-carboxamide is COc1cccc2c(C(=O)NC3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCCC3)c12.
What is the InChIKey of 7-methoxy-2-methyl-1-(2-pyrrolidin-1-ylethyl)-N-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-3-carboxamide?
The InChIKey is JNOBXWYKDSWKHL-PDPYFOFASA-N. The full InChI is InChI=1S/C27H39N3O2/c1-18-22(24(31)28-25-26(2,3)19-11-12-27(25,4)17-19)20-9-8-10-21(32-5)23(20)30(18)16-15-29-13-6-7-14-29/h8-10,19,25H,6-7,11-17H2,1-5H3,(H,28,31)/t19-,25?,27+/m1/s1.
What are the key properties of 7-methoxy-2-methyl-1-(2-pyrrolidin-1-ylethyl)-N-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-3-carboxamide?
7-methoxy-2-methyl-1-(2-pyrrolidin-1-ylethyl)-N-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-3-carboxamide has a molecular weight of 437.63 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-methyl-1-(2-pyrrolidin-1-ylethyl)-N-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-3-carboxamide is sourced from PubChem (CID 163684338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).